3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid

C27H22F3NO4 — CID 59066213

IUPAC3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H22F3NO4/c28-27(29,30)35-21-8-3-5-18(13-21)15-31-23-10-2-1-9-22(23)24(25(31)26(32)33)19-6-4-7-20(14-19)34-16-17-11-12-17/h1-10,13-14,17H,11-12,15-16H2,(H,32,33)
InChIKeyPBGSTQSQLGFZBC-UHFFFAOYSA-N
MW481.47 g/mol
LogP6.74
Rot. Bonds8

About 3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid

3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 59066213) has the molecular formula C27H22F3NO4 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
PubChem CID59066213
Molecular FormulaC27H22F3NO4
Molecular Weight481.47 g/mol
Exact Mass481.15
IUPAC Name3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H22F3NO4/c28-27(29,30)35-21-8-3-5-18(13-21)15-31-23-10-2-1-9-22(23)24(25(31)26(32)33)19-6-4-7-20(14-19)34-16-17-11-12-17/h1-10,13-14,17H,11-12,15-16H2,(H,32,33)
InChIKeyPBGSTQSQLGFZBC-UHFFFAOYSA-N
XLogP6.74
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
1-(5-Carboxypentyl)-5-((2,6-Dichlorobenzyl)Oxy)-1 H-Indole-2-Carboxylic Acid
CID 11113761
(3-carbamimidoylphenyl)methyl 5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxylate
CID 11082011
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
1h-Indole-3-acetic acid,5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]-
CID 19849814
2-[8-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]acetic acid
CID 49872979

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid (CID 59066213) is 3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is PBGSTQSQLGFZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO4/c28-27(29,30)35-21-8-3-5-18(13-21)15-31-23-10-2-1-9-22(23)24(25(31)26(32)33)19-6-4-7-20(14-19)34-16-17-11-12-17/h1-10,13-14,17H,11-12,15-16H2,(H,32,33).
What are the key properties of 3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 481.47 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)phenyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 59066213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).